1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

C30H30F6N2O — CID 145323577

IUPAC1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESC/C=C(/c1ccccc1C(F)(F)F)c1c(C)cccc1CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C30H30F6N2O/c1-3-25(26-9-4-5-10-27(26)29(31,32)33)28-21(2)7-6-8-23(28)20-38-17-15-37(16-18-38)19-22-11-13-24(14-12-22)39-30(34,35)36/h3-14H,15-20H2,1-2H3/b25-3-
InChIKeyPHBBFJIFZWQDCO-GYEZCXOLSA-N
MW548.57 g/mol
LogP7.68
Rot. Bonds7

About 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 145323577) has the molecular formula C30H30F6N2O and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID145323577
Molecular FormulaC30H30F6N2O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESC/C=C(/c1ccccc1C(F)(F)F)c1c(C)cccc1CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C30H30F6N2O/c1-3-25(26-9-4-5-10-27(26)29(31,32)33)28-21(2)7-6-8-23(28)20-38-17-15-37(16-18-38)19-22-11-13-24(14-12-22)39-30(34,35)36/h3-14H,15-20H2,1-2H3/b25-3-
InChIKeyPHBBFJIFZWQDCO-GYEZCXOLSA-N
XLogP7.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 145323576
1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine
CID 145323421
1-[(4-ethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 883444
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
CID 51078356
[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71940503
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
1-[[2-[4-(trifluoromethoxy)phenyl]phenyl]methyl]piperazine
CID 90732660
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-(2-ethoxyphenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 2845250

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 145323577) is 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is C/C=C(/c1ccccc1C(F)(F)F)c1c(C)cccc1CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is PHBBFJIFZWQDCO-GYEZCXOLSA-N. The full InChI is InChI=1S/C30H30F6N2O/c1-3-25(26-9-4-5-10-27(26)29(31,32)33)28-21(2)7-6-8-23(28)20-38-17-15-37(16-18-38)19-22-11-13-24(14-12-22)39-30(34,35)36/h3-14H,15-20H2,1-2H3/b25-3-.
What are the key properties of 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 548.57 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 145323577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).